butyl 3-[1-(2-diphenylphosphanylphenyl)naphthalen-2-yl]propanoate

C35H33O2P — CID 164668965

IUPACbutyl 3-[1-(2-diphenylphosphanylphenyl)naphthalen-2-yl]propanoate
SMILESCCCCOC(=O)CCc1ccc2ccccc2c1-c1ccccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H33O2P/c1-2-3-26-37-34(36)25-24-28-23-22-27-14-10-11-19-31(27)35(28)32-20-12-13-21-33(32)38(29-15-6-4-7-16-29)30-17-8-5-9-18-30/h4-23H,2-3,24-26H2,1H3
InChIKeyAMJCJLMUFHJQQW-UHFFFAOYSA-N
MW516.62 g/mol
LogP7.54
Rot. Bonds10

About butyl 3-[1-(2-diphenylphosphanylphenyl)naphthalen-2-yl]propanoate

butyl 3-[1-(2-diphenylphosphanylphenyl)naphthalen-2-yl]propanoate (PubChem CID 164668965) has the molecular formula C35H33O2P and a molecular weight of 516.62 g/mol. Its IUPAC name is butyl 3-[1-(2-diphenylphosphanylphenyl)naphthalen-2-yl]propanoate.

Molecular Properties

Compound Namebutyl 3-[1-(2-diphenylphosphanylphenyl)naphthalen-2-yl]propanoate
PubChem CID164668965
Molecular FormulaC35H33O2P
Molecular Weight516.62 g/mol
Exact Mass516.22
IUPAC Namebutyl 3-[1-(2-diphenylphosphanylphenyl)naphthalen-2-yl]propanoate
SMILESCCCCOC(=O)CCc1ccc2ccccc2c1-c1ccccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H33O2P/c1-2-3-26-37-34(36)25-24-28-23-22-27-14-10-11-19-31(27)35(28)32-20-12-13-21-33(32)38(29-15-6-4-7-16-29)30-17-8-5-9-18-30/h4-23H,2-3,24-26H2,1H3
InChIKeyAMJCJLMUFHJQQW-UHFFFAOYSA-N
XLogP7.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

butyl 2-diphenylphosphanylbenzoate
CID 87329990
ethyl 4-(2-diphenylphosphanylphenyl)butanoate;hydrobromide
CID 172866097
[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(1+);acetate
CID 21202945
3-(1-naphthalen-1-ylnaphthalen-2-yl)propanoic acid
CID 101432831
[1-[2-bis(4-fluorophenyl)phosphanylphenyl]naphthalen-2-yl] propanoate
CID 175500361
butyl 3-[2-(methoxymethyl)phenyl]propanoate
CID 101190303
butyl 3-(2-ethoxyphenyl)propanoate
CID 113221188
butyl 3-[4-[2-(4-methoxyphenyl)naphthalen-1-yl]oxyphenyl]propanoate
CID 70018001
pentyl 3-(1H-indol-3-yl)propanoate
CID 70811312
2-butyl-1-(2-butylnaphthalen-1-yl)naphthalene
CID 59129933
[1-(2-methylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane
CID 21335175
[(12R,13R)-13-(2-diphenylphosphanylbenzoyl)oxy-12-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaenyl] 2-diphenylphosphanylbenzoate
CID 101127020

Frequently Asked Questions

What is the IUPAC name of butyl 3-[1-(2-diphenylphosphanylphenyl)naphthalen-2-yl]propanoate?
The IUPAC name of butyl 3-[1-(2-diphenylphosphanylphenyl)naphthalen-2-yl]propanoate (CID 164668965) is butyl 3-[1-(2-diphenylphosphanylphenyl)naphthalen-2-yl]propanoate.
What is the SMILES notation for butyl 3-[1-(2-diphenylphosphanylphenyl)naphthalen-2-yl]propanoate?
The canonical SMILES for butyl 3-[1-(2-diphenylphosphanylphenyl)naphthalen-2-yl]propanoate is CCCCOC(=O)CCc1ccc2ccccc2c1-c1ccccc1P(c1ccccc1)c1ccccc1.
What is the InChIKey of butyl 3-[1-(2-diphenylphosphanylphenyl)naphthalen-2-yl]propanoate?
The InChIKey is AMJCJLMUFHJQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33O2P/c1-2-3-26-37-34(36)25-24-28-23-22-27-14-10-11-19-31(27)35(28)32-20-12-13-21-33(32)38(29-15-6-4-7-16-29)30-17-8-5-9-18-30/h4-23H,2-3,24-26H2,1H3.
What are the key properties of butyl 3-[1-(2-diphenylphosphanylphenyl)naphthalen-2-yl]propanoate?
butyl 3-[1-(2-diphenylphosphanylphenyl)naphthalen-2-yl]propanoate has a molecular weight of 516.62 g/mol, XLogP of 7.54, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[1-(2-diphenylphosphanylphenyl)naphthalen-2-yl]propanoate is sourced from PubChem (CID 164668965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).